4-[3-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one

C22H24N8O — CID 91086472

IUPAC4-[3-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one
SMILESCc1[nH]c(Cc2nccnc2-c2c[nH][nH]c2=O)c(-c2ncccn2)c1CCNC1CC1
InChIInChI=1S/C22H24N8O/c1-13-15(5-8-23-14-3-4-14)19(21-26-6-2-7-27-21)17(29-13)11-18-20(25-10-9-24-18)16-12-28-30-22(16)31/h2,6-7,9-10,12,14,23,29H,3-5,8,11H2,1H3,(H2,28,30,31)
InChIKeyPTRTWGKMGCSNIJ-UHFFFAOYSA-N
MW416.49 g/mol
LogP2.14
Rot. Bonds8

About 4-[3-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one

4-[3-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one (PubChem CID 91086472) has the molecular formula C22H24N8O and a molecular weight of 416.49 g/mol. Its IUPAC name is 4-[3-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[3-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one
PubChem CID91086472
Molecular FormulaC22H24N8O
Molecular Weight416.49 g/mol
Exact Mass416.21
IUPAC Name4-[3-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one
SMILESCc1[nH]c(Cc2nccnc2-c2c[nH][nH]c2=O)c(-c2ncccn2)c1CCNC1CC1
InChIInChI=1S/C22H24N8O/c1-13-15(5-8-23-14-3-4-14)19(21-26-6-2-7-27-21)17(29-13)11-18-20(25-10-9-24-18)16-12-28-30-22(16)31/h2,6-7,9-10,12,14,23,29H,3-5,8,11H2,1H3,(H2,28,30,31)
InChIKeyPTRTWGKMGCSNIJ-UHFFFAOYSA-N
XLogP2.14
TPSA128.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[3-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[3-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one (CID 91086472) is 4-[3-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[3-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[3-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one is Cc1[nH]c(Cc2nccnc2-c2c[nH][nH]c2=O)c(-c2ncccn2)c1CCNC1CC1.
What is the InChIKey of 4-[3-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one?
The InChIKey is PTRTWGKMGCSNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O/c1-13-15(5-8-23-14-3-4-14)19(21-26-6-2-7-27-21)17(29-13)11-18-20(25-10-9-24-18)16-12-28-30-22(16)31/h2,6-7,9-10,12,14,23,29H,3-5,8,11H2,1H3,(H2,28,30,31).
What are the key properties of 4-[3-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one?
4-[3-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one has a molecular weight of 416.49 g/mol, XLogP of 2.14, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 91086472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).